3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid

C16H18N4O5S — CID 174295189

IUPAC3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid
SMILESNc1ccc(NC(=O)NC(CC(=O)O)c2cccc(NS(=O)O)c2)cc1
InChIInChI=1S/C16H18N4O5S/c17-11-4-6-12(7-5-11)18-16(23)19-14(9-15(21)22)10-2-1-3-13(8-10)20-26(24)25/h1-8,14,20H,9,17H2,(H,21,22)(H,24,25)(H2,18,19,23)
InChIKeyHFMAQEDQHFTHPH-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.15
Rot. Bonds7

About 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid

3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid (PubChem CID 174295189) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid
PubChem CID174295189
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid
SMILESNc1ccc(NC(=O)NC(CC(=O)O)c2cccc(NS(=O)O)c2)cc1
InChIInChI=1S/C16H18N4O5S/c17-11-4-6-12(7-5-11)18-16(23)19-14(9-15(21)22)10-2-1-3-13(8-10)20-26(24)25/h1-8,14,20H,9,17H2,(H,21,22)(H,24,25)(H2,18,19,23)
InChIKeyHFMAQEDQHFTHPH-UHFFFAOYSA-N
XLogP2.15
TPSA153.78 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.41
LogP ≤ 52.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfonylamino)phenyl]propanoic acid;1-phenyl-3-propylurea
CID 87755117
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
1-(3-aminophenyl)-3-(1-phenylpropyl)urea
CID 62304555
3-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 16772233
1-(4-aminophenyl)-3-(1-methylsulfinylpropan-2-yl)urea
CID 113486517
3-[2-phenyl-3-[3-(sulfinoamino)phenyl]propyl]benzoic acid
CID 56985380
(3R)-3-(4-aminophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 141022338
(3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 100572602
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-phenylurea
CID 111450283
(3S)-3-[4-[[2-oxo-2-(3-propan-2-ylanilino)acetyl]amino]phenyl]hex-4-ynoic acid
CID 71621570
1-[4-(aminomethyl)phenyl]-3-(1-phenylpropyl)urea
CID 62306433
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid?
The IUPAC name of 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid (CID 174295189) is 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid?
The canonical SMILES for 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid is Nc1ccc(NC(=O)NC(CC(=O)O)c2cccc(NS(=O)O)c2)cc1.
What is the InChIKey of 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid?
The InChIKey is HFMAQEDQHFTHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c17-11-4-6-12(7-5-11)18-16(23)19-14(9-15(21)22)10-2-1-3-13(8-10)20-26(24)25/h1-8,14,20H,9,17H2,(H,21,22)(H,24,25)(H2,18,19,23).
What are the key properties of 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid?
3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid has a molecular weight of 378.41 g/mol, XLogP of 2.15, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)carbamoylamino]-3-[3-(sulfinoamino)phenyl]propanoic acid is sourced from PubChem (CID 174295189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).